methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

C21H17F2N5O2 — CID 147124439

IUPACmethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCOC(=O)c1ccc2nn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc3c2n1
InChIInChI=1S/C21H17F2N5O2/c1-30-21(29)16-7-6-15-19(24-16)20-25-18(8-10-28(20)26-15)27-9-2-3-17(27)13-11-12(22)4-5-14(13)23/h4-8,10-11,17H,2-3,9H2,1H3/t17-/m1/s1
InChIKeyBOZSJDVPJZSNKE-QGZVFWFLSA-N
MW409.40 g/mol
LogP3.68
Rot. Bonds3

About methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (PubChem CID 147124439) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
PubChem CID147124439
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Namemethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
SMILESCOC(=O)c1ccc2nn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc3c2n1
InChIInChI=1S/C21H17F2N5O2/c1-30-21(29)16-7-6-15-19(24-16)20-25-18(8-10-28(20)26-15)27-9-2-3-17(27)13-11-12(22)4-5-14(13)23/h4-8,10-11,17H,2-3,9H2,1H3/t17-/m1/s1
InChIKeyBOZSJDVPJZSNKE-QGZVFWFLSA-N
XLogP3.68
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The IUPAC name of methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (CID 147124439) is methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The canonical SMILES for methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is COC(=O)c1ccc2nn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc3c2n1.
What is the InChIKey of methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
The InChIKey is BOZSJDVPJZSNKE-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-30-21(29)16-7-6-15-19(24-16)20-25-18(8-10-28(20)26-15)27-9-2-3-17(27)13-11-12(22)4-5-14(13)23/h4-8,10-11,17H,2-3,9H2,1H3/t17-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?
methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate has a molecular weight of 409.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 147124439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).